phenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate

C15H12N2O7S — CID 47086958

IUPACphenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate
SMILESO=c1oc2cc([N+](=O)[O-])ccc2n1CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C15H12N2O7S/c18-15-16(13-7-6-11(17(19)20)10-14(13)23-15)8-9-25(21,22)24-12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChIKeyOVZVMEMXDKAZTD-UHFFFAOYSA-N
MW364.34 g/mol
LogP1.91
Rot. Bonds6

About phenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate

phenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate (PubChem CID 47086958) has the molecular formula C15H12N2O7S and a molecular weight of 364.34 g/mol. Its IUPAC name is phenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate
PubChem CID47086958
Molecular FormulaC15H12N2O7S
Molecular Weight364.34 g/mol
Exact Mass364.04
IUPAC Namephenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate
SMILESO=c1oc2cc([N+](=O)[O-])ccc2n1CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C15H12N2O7S/c18-15-16(13-7-6-11(17(19)20)10-14(13)23-15)8-9-25(21,22)24-12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChIKeyOVZVMEMXDKAZTD-UHFFFAOYSA-N
XLogP1.91
TPSA121.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 3125020
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylmethoxypropyl)butanamide
CID 41365875
N-(2-amino-2-phenylethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 119528086
3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one
CID 171981404
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide
CID 55537149
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
6-nitro-3-trityl-1,3-benzoxazol-2-one
CID 135382299
N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 24529865
N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55659144
3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one
CID 62208000
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide
CID 78795081

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate?
The IUPAC name of phenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate (CID 47086958) is phenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate.
What is the SMILES notation for phenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate?
The canonical SMILES for phenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate is O=c1oc2cc([N+](=O)[O-])ccc2n1CCS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate?
The InChIKey is OVZVMEMXDKAZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O7S/c18-15-16(13-7-6-11(17(19)20)10-14(13)23-15)8-9-25(21,22)24-12-4-2-1-3-5-12/h1-7,10H,8-9H2.
What are the key properties of phenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate?
phenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate has a molecular weight of 364.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate is sourced from PubChem (CID 47086958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).